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FeNiPd4

Alexandria ALEX

Alex-ID: agm005752658 · Space group: C2/m (#12)

Basic Information

Formula
FeNiPd4
Alex-ID
agm005752658
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.09
ų
Cell a
7.1294
Å
Cell b
7.1294
Å
Cell c
4.7899
Å
α angle
70.11
°
β angle
70.11
°
γ angle
22.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNiPd4
Fe
1.00 · 16.7%
Ni
1.00 · 16.7%
Pd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.0345
eV/atom
Corrected total energy
-35.2252
eV
Raw total energy
-35.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.6363
Total magnetisation
5.0995
μB

Additional Information

Prototype ID

ABC4_1619_spg12

Decomposition

FeNiPd4

Computed at

2023-08-05 16:41:08.924431

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752658).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005752658
data_agm005752658
_cell_length_a     7.12940
_cell_length_b     7.12940
_cell_length_c     4.78987
_cell_angle_alpha  70.10851
_cell_angle_beta   70.10851
_cell_angle_gamma  22.14633
_cell_volume       86.08607
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.15972 0.15972 0.50668 1.00000
  Pd2 Pd 0.34075 0.34075 0.99273 1.00000
  Pd3 Pd 0.65925 0.65925 0.00727 1.00000
  Pd4 Pd 0.84028 0.84028 0.49332 1.00000
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